(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

C21H24ClF2N3O2 — CID 118293811

IUPAC(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCCOc1ccc(F)c(-c2cc([C@@H]3CC[C@@]4(CCN(C)C4=O)N3)ncc2F)c1.Cl
InChIInChI=1S/C21H23F2N3O2.ClH/c1-3-28-13-4-5-16(22)14(10-13)15-11-19(24-12-17(15)23)18-6-7-21(25-18)8-9-26(2)20(21)27;/h4-5,10-12,18,25H,3,6-9H2,1-2H3;1H/t18-,21-;/m0./s1
InChIKeyHLOJMRUYQNVSHC-ZXRBMNSTSA-N
MW423.89 g/mol
LogP3.87
Rot. Bonds4

About (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (PubChem CID 118293811) has the molecular formula C21H24ClF2N3O2 and a molecular weight of 423.89 g/mol. Its IUPAC name is (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.

Molecular Properties

Compound Name(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
PubChem CID118293811
Molecular FormulaC21H24ClF2N3O2
Molecular Weight423.89 g/mol
Exact Mass423.15
IUPAC Name(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCCOc1ccc(F)c(-c2cc([C@@H]3CC[C@@]4(CCN(C)C4=O)N3)ncc2F)c1.Cl
InChIInChI=1S/C21H23F2N3O2.ClH/c1-3-28-13-4-5-16(22)14(10-13)15-11-19(24-12-17(15)23)18-6-7-21(25-18)8-9-26(2)20(21)27;/h4-5,10-12,18,25H,3,6-9H2,1-2H3;1H/t18-,21-;/m0./s1
InChIKeyHLOJMRUYQNVSHC-ZXRBMNSTSA-N
XLogP3.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293835
(2S,5R)-2-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 72548571
(2R,5S)-2-[4-(5-cyclopropyloxy-2-fluorophenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293899
(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118294024
(2R,5S)-2-[4-(3-ethoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293879
(2R,5S)-2-[4-(4-ethoxyphenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293927
(2S,8S)-2-[4-(5-ethoxy-2-fluorophenyl)-2-pyridinyl]-8-methyl-1,9-diazaspiro[4.5]decan-10-one
CID 118300580
(2R,5S)-2-[4-(2-chloro-5-methoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293827
(2S,5S)-2-[5-methoxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 71621053
(2R,5S)-7-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293771
(2R,5S)-2-[4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 71586633
(2R,5S)-7-methyl-2-[5-propan-2-yloxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 162544756

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The IUPAC name of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (CID 118293811) is (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.
What is the SMILES notation for (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The canonical SMILES for (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is CCOc1ccc(F)c(-c2cc([C@@H]3CC[C@@]4(CCN(C)C4=O)N3)ncc2F)c1.Cl.
What is the InChIKey of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The InChIKey is HLOJMRUYQNVSHC-ZXRBMNSTSA-N. The full InChI is InChI=1S/C21H23F2N3O2.ClH/c1-3-28-13-4-5-16(22)14(10-13)15-11-19(24-12-17(15)23)18-6-7-21(25-18)8-9-26(2)20(21)27;/h4-5,10-12,18,25H,3,6-9H2,1-2H3;1H/t18-,21-;/m0./s1.
What are the key properties of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride has a molecular weight of 423.89 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-5-fluoro-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is sourced from PubChem (CID 118293811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).